Hf3O12Sc4
Hf3O12Sc4 has a DFT band gap of 3.91–4.20 eV across 4 reported structures in 2 space groups; its lowest-energy polymorph is triclinic (P-1 (No. 2)). Cross-validated across 2 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Hf3O12Sc4, aggregated across 2 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
3.91–4.20 eV
Range across DFT structures
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
0.016 eV/atom
Best (lowest) across sources
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
Near hull (likely stable)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
4
2 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Hf3O12Sc4, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 4.20 | 0.0160 | -10.007 | 6.85 |
| P1 (No. 1) | triclinic | 4.12 | 0.0162 | -10.007 | 6.71 |
| P1 (No. 1) | triclinic | 3.91 | 0.0189 | -10.004 | 6.70 |
| P1 (No. 1) | — | — | — | — | — |
Reference
Frequently Asked Questions
Common questions about Hf3O12Sc4, answered from cross-validated data.
What is the band gap of Hf3O12Sc4?
Hf3O12Sc4 has a DFT-computed band gap of 3.91–4.20 eV across 4 reported structures.
More questions
Is Hf3O12Sc4 a metal, semiconductor, or insulator?
With a wide band gap up to 4.20 eV it is an insulator / wide-band-gap material.
Is Hf3O12Sc4 thermodynamically stable?
Hf3O12Sc4 has a lowest energy above hull of 0.016 eV/atom (near hull (likely stable)).
What is the crystal structure of Hf3O12Sc4?
The lowest-energy reported polymorph of Hf3O12Sc4 is triclinic symmetry, space group P-1 (No. 2).
What is the density of Hf3O12Sc4?
The computed density of the ground-state structure of Hf3O12Sc4 is 6.85 g/cm³.
How many polymorphs of Hf3O12Sc4 are known?
4 structures of Hf3O12Sc4 are reported across 2 databases, spanning 2 distinct space groups.
What elements does Hf3O12Sc4 contain?
Hf3O12Sc4 contains Hf, O, and Sc (3 elements).
Where does the data for Hf3O12Sc4 come from?
Hf3O12Sc4 data is cross-referenced from materials_project, nomad.
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Related Compounds
Other Fluorite Oxide-Ion Conductors in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
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